carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate

C52H49F3N3O7P — CID 158809582

IUPACcarbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate
SMILESCCN(CCC[n+]1ccc(-c2cc[n+](-c3ccc(COP(=O)(O)O)cc3)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.[CH3-].[CH3-]
InChIInChI=1S/C50H41F3N3O7P.2CH3/c1-2-55(24-6-23-54-25-19-37(20-26-54)38-21-27-56(28-22-38)40-14-11-34(12-15-40)33-61-64(58,59)60)41-16-17-44-47(32-41)62-46-18-13-36(29-35-7-5-8-39(30-35)50(51,52)53)31-45(46)49(44)43-10-4-3-9-42(43)48(57)63-49;;/h3-5,7-22,25-28,30-32H,2,6,23-24,29,33H2,1H3;2*1H3/q;2*-1/p+2
InChIKeyMBNHREOJGNGHQQ-UHFFFAOYSA-P
MW915.95 g/mol
LogP10.52
Rot. Bonds13

About carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate

carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate (PubChem CID 158809582) has the molecular formula C52H49F3N3O7P and a molecular weight of 915.95 g/mol. Its IUPAC name is carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Namecarbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate
PubChem CID158809582
Molecular FormulaC52H49F3N3O7P
Molecular Weight915.95 g/mol
Exact Mass915.33
IUPAC Namecarbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate
SMILESCCN(CCC[n+]1ccc(-c2cc[n+](-c3ccc(COP(=O)(O)O)cc3)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.[CH3-].[CH3-]
InChIInChI=1S/C50H41F3N3O7P.2CH3/c1-2-55(24-6-23-54-25-19-37(20-26-54)38-21-27-56(28-22-38)40-14-11-34(12-15-40)33-61-64(58,59)60)41-16-17-44-47(32-41)62-46-18-13-36(29-35-7-5-8-39(30-35)50(51,52)53)31-45(46)49(44)43-10-4-3-9-42(43)48(57)63-49;;/h3-5,7-22,25-28,30-32H,2,6,23-24,29,33H2,1H3;2*1H3/q;2*-1/p+2
InChIKeyMBNHREOJGNGHQQ-UHFFFAOYSA-P
XLogP10.52
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.95
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate with MolForge

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Related Compounds

3'-[acetyl(pyridin-3-yl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 58058051
[4-[4-[1-[3-[Ethyl-[3-oxo-7'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate
CID 71249176
N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-3',6'-bis[pyridin-3-yl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 88564459
3-[5-[[(Z)-3-carboxy-3-cyanoprop-2-enyl]-[3-oxo-7'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]benzoic acid
CID 89840086
3-[5-[[(Z)-3-carboxy-3-cyanoprop-2-enyl]-[3-oxo-7'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid
CID 89843083
2-[4-[1-[3-[Ethyl-[3-oxo-7'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 89843086
[(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid
CID 157439096
carbanide;3-[5-[[(Z)-3-cyano-3-formyloxyprop-2-enyl]-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl]-4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid
CID 158050547
Carbanide;[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 158702798
Carbanide;2-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 161474930
10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 169207722
9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
CID 169207739

Frequently Asked Questions

What is the IUPAC name of carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate?
The IUPAC name of carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate (CID 158809582) is carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate.
What is the SMILES notation for carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate?
The canonical SMILES for carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate is CCN(CCC[n+]1ccc(-c2cc[n+](-c3ccc(COP(=O)(O)O)cc3)cc2)cc1)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.[CH3-].[CH3-].
What is the InChIKey of carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate?
The InChIKey is MBNHREOJGNGHQQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H41F3N3O7P.2CH3/c1-2-55(24-6-23-54-25-19-37(20-26-54)38-21-27-56(28-22-38)40-14-11-34(12-15-40)33-61-64(58,59)60)41-16-17-44-47(32-41)62-46-18-13-36(29-35-7-5-8-39(30-35)50(51,52)53)31-45(46)49(44)43-10-4-3-9-42(43)48(57)63-49;;/h3-5,7-22,25-28,30-32H,2,6,23-24,29,33H2,1H3;2*1H3/q;2*-1/p+2.
What are the key properties of carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate?
carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate has a molecular weight of 915.95 g/mol, XLogP of 10.52, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[4-[4-[1-[3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]methyl dihydrogen phosphate is sourced from PubChem (CID 158809582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).